ChemSpider 2D Image | (1S,5S,6R,7S,8S,11R,13R)-7-Hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-8-[(methylsulfonyl)oxy]-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.0~1,5~.0~6,11~]octadec-14-en-13-yl acetate | C24H32O12S

(1S,5S,6R,7S,8S,11R,13R)-7-Hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-8-[(methylsulfonyl)oxy]-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl acetate

  • Molecular FormulaC24H32O12S
  • Average mass544.569 Da
  • Monoisotopic mass544.161438 Da
  • ChemSpider ID9137825

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,5S,6R,7S,8S,11R,13R)-7-Hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-8-[(methylsulfonyl)oxy]-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl acetate [ACD/IUPAC Name]
(1S,5S,6R,7S,8S,11R,13R)-7-Hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-8-[(methylsulfonyl)oxy]-3,12,16-trioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl-acetat [German] [ACD/IUPAC Name]
4H-3a,7-Methanobenzo[3,4]cyclodeca[1,2-d]-1,3-dioxole-2,5,9(8H,11H)-trione, 8-(acetyloxy)-9a,10,12,13,13a,13b-hexahydro-13-hydroxy-13-(hydroxymethyl)-6,9a,14,14-tetramethyl-12-[(methylsulfonyl)oxy]-, (3aS,8R,9aR,12S,13S,13aR,13bS)- [ACD/Index Name]
Acétate de (1S,5S,6R,7S,8S,11R,13R)-7-hydroxy-7-(hydroxyméthyl)-11,15,18,18-tétraméthyl-8-[(méthylsulfonyl)oxy]-3,12,16-trioxo-2,4-dioxatétracyclo[12.3.1.01,5.06,11]octadéc-14-én-13-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 787.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.5±6.0 kJ/mol
Flash Point: 429.9±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 63.43
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.31
ACD/KOC (pH 7.4): 63.43
Polar Surface Area: 188 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 369.3±5.0 cm3

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